2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride

C26H31ClN6O — CID 171391645

About 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride

2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride (PubChem CID 171391645) has the molecular formula C26H31ClN6O and a molecular weight of 486.07 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride.

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
• PubChem CID: 171391645
• Molecular Formula: C26H31ClN6O
• Molecular Weight: 486.07 g/mol
• Exact Mass: 485.27
• IUPAC Name: 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride
• SMILES: Cl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C26H30N6O.ClH/c1-2-3-4-11-23-27-26(16-7-8-17-26)25(33)32(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24-28-30-31-29-24;/h5-6,9-10,12-15H,2-4,7-8,11,16-18H2,1H3,(H,28,29,30,31);1H/i1D3,2D2,3D2
• InChIKey: FFIVWVZFTZLWBE-DEPOAORMSA-N
• XLogP: 5.59
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.07
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride?

The IUPAC name of 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride (CID 171391645) is 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride.

What is the SMILES notation for 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride?

The canonical SMILES for 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride?

The InChIKey is FFIVWVZFTZLWBE-DEPOAORMSA-N. The full InChI is InChI=1S/C26H30N6O.ClH/c1-2-3-4-11-23-27-26(16-7-8-17-26)25(33)32(23)18-19-12-14-20(15-13-19)21-9-5-6-10-22(21)24-28-30-31-29-24;/h5-6,9-10,12-15H,2-4,7-8,11,16-18H2,1H3,(H,28,29,30,31);1H/i1D3,2D2,3D2;.

What are the key properties of 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride?

2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride has a molecular weight of 486.07 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5,5-heptadeuteriopentyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;hydrochloride is sourced from PubChem (CID 171391645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).